2-[4-(pyridine-2-amido)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 38291
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C11H10N4O3/c16-10(17)7-15-6-8(5-13-15)14-11(18)9-3-1-2-4-12-9/h1-6H,7H2,(H,14,18)(H,16,17)
• InChIKey: KJVWVQWPFNVNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridine-2-amido)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(pyridine-2-amido)pyrazol-1-yl]acetic acid
• Synonyms: {4-[(Pyridine-2-carbonyl)-amino]-pyrazol-1-yl}-acetic acid

Database IDs

• MDL Number: MFCD12028557
• PubChem SID: 161001598
• PubChem CID: 46737186

CALCULATED PROPERTIES

• Molar Refractivity: 74.0506 cm^3
• Polarizability: 23.154583 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.8990011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.430615
• LogD (pH = 7.4): -3.3480644
• Log P: 0.015750488

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false